bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C79H90Cl3F2N25O19S4 — CID 160506304

About bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 160506304) has the molecular formula C79H90Cl3F2N25O19S4 and a molecular weight of 1966.37 g/mol. Its IUPAC name is bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 160506304
• Molecular Formula: C79H90Cl3F2N25O19S4
• Molecular Weight: 1966.37 g/mol
• Exact Mass: 1963.48
• IUPAC Name: bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: COCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2Cl)ccc1NS(C)(=O)=O.COCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2Cl)ccc1NS(C)(=O)=O.COc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccnc2Cl)ccc1NS(C)(=O)=O.Cc1ccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c(C)n1
• InChI: InChI=1S/2C20H22ClFN6O5S.C20H25N7O4S.C19H21ClN6O5S/c2*1-11(13-7-12(22)9-23-20(13)21)33-18(29)8-17-19(25-27-28(17)2)15-6-5-14(26-34(4,30)31)16(24-15)10-32-3;1-11-7-8-15(12(2)21-11)14(4)31-20(28)23-19-18(24-26-27(19)5)17-10-9-16(13(3)22-17)25-32(6,29)30;1-11(12-6-5-9-21-18(12)20)31-16(27)10-15-17(23-25-26(15)2)13-7-8-14(19(22-13)30-3)24-32(4,28)29/h2*5-7,9,11,26H,8,10H2,1-4H3;7-10,14,25H,1-6H3,(H,23,28);5-9,11,24H,10H2,1-4H3/t2*11-;14-;11-/m1111/s1
• InChIKey: QSLKVJYKIBUOLI-FIBNRVPWSA-N
• XLogP: 9.89
• TPSA: 555.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 32
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1966.37
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 160506304) is bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is COCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2Cl)ccc1NS(C)(=O)=O.COCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2Cl)ccc1NS(C)(=O)=O.COc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccnc2Cl)ccc1NS(C)(=O)=O.Cc1ccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c(C)n1.

What is the InChIKey of bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is QSLKVJYKIBUOLI-FIBNRVPWSA-N. The full InChI is InChI=1S/2C20H22ClFN6O5S.C20H25N7O4S.C19H21ClN6O5S/c2*1-11(13-7-12(22)9-23-20(13)21)33-18(29)8-17-19(25-27-28(17)2)15-6-5-14(26-34(4,30)31)16(24-15)10-32-3;1-11-7-8-15(12(2)21-11)14(4)31-20(28)23-19-18(24-26-27(19)5)17-10-9-16(13(3)22-17)25-32(6,29)30;1-11(12-6-5-9-21-18(12)20)31-16(27)10-15-17(23-25-26(15)2)13-7-8-14(19(22-13)30-3)24-32(4,28)29/h2*5-7,9,11,26H,8,10H2,1-4H3;7-10,14,25H,1-6H3,(H,23,28);5-9,11,24H,10H2,1-4H3/t2*11-;14-;11-/m1111/s1.

What are the key properties of bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1966.37 g/mol, XLogP of 9.89, 32 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]acetate);[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,6-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 160506304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).